2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C20H21N5O2S — CID 2595169

IUPAC2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N5O2S/c1-13-8-9-18(27-3)17(10-13)25-20(21-22-23-25)28-12-19(26)24-14(2)11-15-6-4-5-7-16(15)24/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPWDJNVSWMQGLDL-AWEZNQCLSA-N
MW395.49 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 2595169) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID2595169
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N5O2S/c1-13-8-9-18(27-3)17(10-13)25-20(21-22-23-25)28-12-19(26)24-14(2)11-15-6-4-5-7-16(15)24/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPWDJNVSWMQGLDL-AWEZNQCLSA-N
XLogP3.05
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1175496
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7449247
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1452283
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4809640
2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 855242
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8928761
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8682845
ethyl 1-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3988913
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 2595169) is 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PWDJNVSWMQGLDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-8-9-18(27-3)17(10-13)25-20(21-22-23-25)28-12-19(26)24-14(2)11-15-6-4-5-7-16(15)24/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 395.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 2595169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).